4-{6-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine

• ChemBase编号: 484829
• 分子式: C19H23N7O2S
• 平均质量: 413.49662
• 单一同位素质量: 413.16339401
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCC(CC1)OCc1ncccc1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H23N7O2S/c1-2-6-20-14(3-1)13-27-15-4-7-25(8-5-15)18-19(26-9-11-29-12-10-26)22-17-16(21-18)23-28-24-17/h1-3,6,15H,4-5,7-13H2
• InChIKey: RHZJIBQYKLXUKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC传统名: 4-{6-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• 别名: 5-[4-(2-pyridinylmethoxy)-1-piperidinyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.845413
• LogD (pH = 7.4): 1.8534495
• Log P: 1.8535529
• 摩尔折射率: 116.2199 cm^3
• 极化性: 41.607765 Å^3
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.37
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 5